2-(1H-imidazol-1-yl)ethan-1-ol

• ChemBase ID: 139594
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: c1cn(cn1)CCO
• Canonical SMILES: OCCn1cncc1
• InChI: InChI=1S/C5H8N2O/c8-4-3-7-2-1-6-5-7/h1-2,5,8H,3-4H2
• InChIKey: AMSDWLOANMAILF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 1-(2-hydroxyethyl)imidazole
• Synonyms: 1-(2-Hydroxyethyl)imidazole; 1-(2-hydroxyethyl)imidazole; 2-(1H-Imidazol-1-yl)ethanol; 1-(2-羟乙基)咪唑

Database IDs

• CAS Number: 1615-14-1
• EC Number: 216-565-3
• MDL Number: MFCD00209980
• PubChem SID: 162233842; 24880845
• PubChem CID: 74168

CALCULATED PROPERTIES

• Acid pKa: 15.460781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1424568
• LogD (pH = 7.4): -0.678015
• Log P: -0.61165017
• Molar Refractivity: 30.2018 cm^3
• Polarizability: 11.382466 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C5H8N2O

DETAILS

Sigma Aldrich - 576166

Packaging
5 g in glass bottle